LAMMPS (8 Feb 2023)
Processor partition = 7
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
variable ibead uloop 32 pad
variable out_freq string 100
variable job_name string H2

units      real
atom_style full
pair_style table linear 10000

neighbor 2.0 bin
neigh_modify every 1 delay 0 check no

read_data H2.data
Reading data file ...
  orthogonal box = (0 0 0) to (19.71219 19.71219 19.71219)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  180 atoms
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     0 = max # of 1-2 neighbors
     0 = max # of 1-3 neighbors
     0 = max # of 1-4 neighbors
     1 = max # of special neighbors
  special bonds CPU = 0.000 seconds
  read_data CPU = 0.002 seconds

pair_coeff 1 * pair.table PAIR_H2
WARNING: 5852 of 18000 force values in table PAIR_H2 are inconsistent with -dE/dr.
WARNING:  Should only be flagged at inflection points (src/pair_table.cpp:466)

timestep        0.001

velocity all create 1.0 1985 rot yes dist gaussian

fix 1 all pimd/nvt method nmpimd fmass 1.0 temp 25.0 nhc 4

thermo_style    custom step temp pe etotal pzz f_1[1] f_1[2] f_1[3]
thermo_modify   colname f_1[1] espring colname f_1[2] T_ring colname f_1[3] virial
thermo          ${out_freq}
thermo          100

#dump dcd all dcd ${out_freq} ${job_name}_${ibead}.dcd

#restart ${out_freq} ${job_name}_${ibead}.restart1 ${job_name}_${ibead}.restart2

run 10000
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 11.55117
  ghost atom cutoff = 11.55117
  binsize = 5.775585, bins = 4 4 4
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair table, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.97 | 11.97 | 11.97 Mbytes
   Step          Temp          PotEng         TotEng          Pzz          espring         T_ring         virial    
         0   1             -50.292986     -49.759421      16.18218       0              0              4.331435e-14 
       100   0.99396717    -50.292908     -49.762562      16.16754       3.6546345e-06  31.630244     -0.01511026   
       200   0.97647843    -50.292785     -49.77177       16.117482      1.4519126e-05  31.073714     -0.030258999  
       300   0.94920978    -50.292584     -49.786119      16.040198      3.2307193e-05  30.205965     -0.045469889  
       400   0.91451321    -50.292301     -49.804349      15.94486       5.6578376e-05  29.101843     -0.060775514  
       500   0.87495051    -50.291935     -49.825092      15.839811      8.6783378e-05  27.84287      -0.07621024   
       600   0.83290521    -50.291484     -49.847075      15.733867      0.00012231241  26.504895     -0.091795014  
       700   0.79035049    -50.290943     -49.869239      15.633262      0.0001625386   25.150709     -0.10756384   
       800   0.74877056    -50.29031      -49.890792      15.542706      0.00020685191  23.827543     -0.12353621   
       900   0.70918842    -50.289582     -49.911184      15.465561      0.00025468227  22.567951     -0.13974782   
      1000   0.67224667    -50.288756     -49.930069      15.403036      0.00030551305  21.392383     -0.15621567   
      1100   0.63830199    -50.287828     -49.947252      15.356514      0.00035888685  20.312188     -0.17298512   
      1200   0.60751172    -50.286791     -49.962644      15.325845      0.0004144061   19.332373     -0.19008041   
      1300   0.57990404    -50.285641     -49.976225      15.311509      0.00047173031  18.453835     -0.20753645   
      1400   0.5554312     -50.284374     -49.988015      15.313263      0.00053057146  17.675055     -0.22539174   
      1500   0.53400813    -50.282975     -49.998047      15.33133       0.00059068877  16.993325     -0.24369544   
      1600   0.51553984    -50.281444     -50.00637       15.365561      0.00065188331  16.405623     -0.26248285   
      1700   0.49994085    -50.279767     -50.013016      15.416271      0.00071399304  15.909229     -0.28182209   
      1800   0.48714931    -50.277932     -50.018006      15.48387       0.00077688833  15.502174     -0.30176215   
      1900   0.47713797    -50.275928     -50.021344      15.569019      0.00084046832  15.183591     -0.32238808   
      2000   0.46992375    -50.273735     -50.023         15.673314      0.00090465799  14.954018     -0.3437631    
      2100   0.46557711    -50.271332     -50.022917      15.797801      0.00096940607  14.815698     -0.36598703   
      2200   0.46423244    -50.2687       -50.021002      15.944553      0.0010346838   14.772908     -0.38915619   
      2300   0.46610038    -50.26581      -50.017115      16.115839      0.0011004847   14.83235      -0.41338963   
      2400   0.47148286    -50.262625     -50.011058      16.314677      0.0011668255   15.003632     -0.43882597   
      2500   0.48079165    -50.259109     -50.002575      16.545079      0.0012337477   15.299859     -0.46562537   
      2600   0.49457102    -50.255212     -49.991327      16.811386      0.0013013219   15.738349     -0.49395245   
      2700   0.51352449    -50.250875     -49.976877      17.11979       0.0013696525   16.341491     -0.52401609   
      2800   0.53854543    -50.246032     -49.958683      17.477089      0.0014388859   17.137712     -0.55604082   
      2900   0.57074936    -50.240596     -49.936064      17.892199      0.0015092207   18.162513     -0.59030618   
      3000   0.61150422    -50.234467     -49.90819       18.375616      0.001580922    19.459423     -0.62708735   
      3100   0.66245096    -50.227523     -49.874062      18.939819      0.0016543394   21.080662     -0.66672955   
      3200   0.72550205    -50.219616     -49.832514      19.60023       0.0017299293   23.087088     -0.70958417   
      3300   0.80279929    -50.210579     -49.782233      20.37383       0.0018082826   25.546857     -0.75603924   
      3400   0.89660476    -50.200203     -49.721806      21.28012       0.0018901552   28.531956     -0.80651501   
      3500   1.0090938     -50.188252     -49.649835      22.340233      0.0019765002   32.111606     -0.86141363   
      3600   1.1420183     -50.174459     -49.565118      23.57558       0.0020684981   36.34156      -0.92115194   
      3700   1.2962221     -50.158518     -49.466899      25.006266      0.0021675754   41.248667     -0.98609175   
      3800   1.4710194     -50.140107     -49.355223      26.648455      0.0022754045   46.811106     -1.0565325    
      3900   1.6635051     -50.118886     -49.231298      28.511102      0.0023938687   52.936429     -1.1326688    
      4000   1.8679372     -50.094526     -49.097861      30.592386      0.0025249809   59.441913     -1.214555     
      4100   2.075405      -50.066723     -48.95936       32.878933      0.0026707445   66.044        -1.3020682    
      4200   2.2740293     -50.035234     -48.821891      35.342354      0.0028329538   72.364666     -1.394874     
      4300   2.449883      -49.999912     -48.69274       37.94169       0.0030129483   77.96072      -1.4924536    
      4400   2.5886538     -49.960721     -48.579506      40.62924       0.0032113484   82.376716     -1.5940701    
      4500   2.6778127     -49.917775     -48.488988      43.35421       0.0034278221   85.21395      -1.6987968    
      4600   2.7088053     -49.871336     -48.426012      46.071925      0.0036609337   86.200203     -1.8055903    
      4700   2.6786752     -49.821807     -48.39256       48.749456      0.0039081229   85.241397     -1.9133555    
      4800   2.5906421     -49.769708     -48.387433      51.369043      0.0041658356   82.439989     -2.0209603    
      4900   2.4534656     -49.71564      -48.406557      53.929171      0.0044297991   78.074727     -2.1273728    
      5000   2.2797967     -49.660246     -48.443826      56.439389      0.0046953978   72.548196     -2.2316692    
      5100   2.0839917     -49.60414      -48.492195      58.917167      0.0049580886   66.317246     -2.3330819    
      5200   1.8799454     -49.547898     -48.544825      61.38072       0.0052137855   59.824039     -2.4310487    
      5300   1.6794028     -49.492001     -48.59593       63.845702      0.0054591569   53.442329     -2.5251887    
      5400   1.4910004     -49.436812     -48.641266      66.323664      0.0056917984   47.446947     -2.6153153    
      5500   1.3200581     -49.382602     -48.678265      68.81759       0.0059102724   42.007182     -2.7013892    
      5600   1.1689597     -49.32954      -48.705824      71.326608      0.0061140319   37.198896     -2.7834961    
      5700   1.0378669     -49.277687     -48.723917      73.847293      0.0063032634   33.027232     -2.8618238    
      5800   0.92551081    -49.227051     -48.733231      76.373912      0.0064786911   29.451811     -2.9366159    
      5900   0.82988009    -49.177354     -48.734559      78.907054      0.0066413821   26.408629     -3.0079862    
      6000   0.74872148    -49.128988     -48.729496      81.429069      0.0067925784   23.825981     -3.0765541    
      6100   0.6798481     -49.081399     -48.718656      83.949013      0.0069335708   21.634277     -3.1425093    
      6200   0.62129621    -49.034965     -48.703463      86.450184      0.0070656124   19.771026     -3.2059256    
      6300   0.5713815     -48.989354     -48.684484      88.938306      0.0071898691   18.182629     -3.2671248    
      6400   0.52869861    -48.944483     -48.662388      91.411964      0.0073073957   16.824365     -3.326325     
      6500   0.49209369    -48.900284     -48.63772       93.869881      0.00741913     15.659515     -3.383704     
      6600   0.4606278     -48.85645      -48.610675      96.319181      0.0075258972   14.6582       -3.4393879    
      6700   0.4335401     -48.813153     -48.581831      98.754093      0.0076284202   13.796209     -3.4935699    
      6800   0.41021495    -48.770575     -48.551698      101.16784      0.0077273325   13.053951     -3.546418     
      6900   0.39015391    -48.728202     -48.520029      103.57385      0.0078231904   12.415565     -3.5980989    
      7000   0.37295279    -48.686464     -48.487469      105.95986      0.0079164859   11.868187     -3.6485312    
      7100   0.35828286    -48.645075     -48.453908      108.33347      0.008007657    11.401357     -3.6979091    
      7200   0.34587564    -48.603786     -48.419239      110.70102      0.0080970974   11.006532     -3.7462688    
      7300   0.33551045    -48.563011     -48.383994      113.05147      0.0081851643   10.676688     -3.7937749    
      7400   0.32700405    -48.5225       -48.348023      115.39114      0.008272185    10.405996     -3.8404567    
      7500   0.32020193    -48.481991     -48.311143      117.72756      0.0083584619   10.189537     -3.8863461    
      7600   0.31497086    -48.441913     -48.273856      120.0495       0.008444277    10.023073     -3.9315862    
      7700   0.31119256    -48.401778     -48.235736      122.37022      0.0085298943   9.9028389     -3.9761586    
      7800   0.30875834    -48.362027     -48.197284      124.67777      0.0086155626   9.8253766     -4.020194     
      7900   0.30756489    -48.322398     -48.158292      126.9798       0.0087015164   9.7873982     -4.0637137    
      8000   0.30751134    -48.282865     -48.118788      129.27742      0.0087879767   9.7856943     -4.1067668    
      8100   0.30849789    -48.243167     -48.078563      131.57737      0.0088751511   9.8170884     -4.1492332    
      8200   0.31042593    -48.203515     -48.037882      133.87491      0.0089632335   9.8784428     -4.1915847    
      8300   0.31319977    -48.163874     -47.996762      136.17056      0.0090524039   9.9667128     -4.2336145    
      8400   0.3167294     -48.124228     -47.955232      138.46555      0.0091428273   10.079033     -4.2753558    
      8500   0.32093339    -48.084773     -47.913534      140.75426      0.0092346543   10.212814     -4.3167737    
      8600   0.32574097    -48.045251     -47.871447      143.04447      0.0093280205   10.365802     -4.3579897    
      8700   0.33109202    -48.005633     -47.828974      145.33751      0.0094230472   10.536084     -4.3990428    
      8800   0.33693414    -47.965895     -47.786118      147.63516      0.0095198428   10.721993     -4.4399711    
      8900   0.34321684    -47.926004     -47.742875      149.9379       0.009618504    10.921922     -4.4808086    
      9000   0.34988367    -47.885934     -47.699248      152.24678      0.0097191181   11.134076     -4.5215921    
      9100   0.35686443    -47.845658     -47.655247      154.56358      0.0098217652   11.356219     -4.5623394    
      9200   0.3640698     -47.805147     -47.610893      156.88915      0.0099265208   11.58551      -4.6030874    
      9300   0.37139091    -47.764138     -47.565977      159.23099      0.010033457    11.818484     -4.6439479    
      9400   0.37870543    -47.722844     -47.52078       161.5788       0.010142648    12.051248     -4.6846276    
      9500   0.38588975    -47.68146      -47.475562      163.93728      0.010254165    12.279869     -4.7255143    
      9600   0.39283543    -47.639735     -47.430132      166.30871      0.010368088    12.500896     -4.7664862    
      9700   0.39946605    -47.597406     -47.384265      168.70114      0.010484497    12.711897     -4.8075181    
      9800   0.40575037    -47.55491      -47.338416      171.10373      0.010603483    12.911878     -4.848721     
      9900   0.41170816    -47.511756     -47.292083      173.53055      0.010725141    13.101469     -4.8900195    
     10000   0.41740707    -47.468384     -47.245671      175.97095      0.010849577    13.282821     -4.9315123    
Loop time of 14.691 on 1 procs for 10000 steps with 180 atoms

Performance: 0.059 ns/day, 408.083 hours/ns, 680.690 timesteps/s, 122.524 katom-step/s
97.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.9822     | 2.9822     | 2.9822     |   0.0 | 20.30
Bond    | 0.00090722 | 0.00090722 | 0.00090722 |   0.0 |  0.01
Neigh   | 6.5119     | 6.5119     | 6.5119     |   0.0 | 44.33
Comm    | 0.55377    | 0.55377    | 0.55377    |   0.0 |  3.77
Output  | 0.0024523  | 0.0024523  | 0.0024523  |   0.0 |  0.02
Modify  | 4.5713     | 4.5713     | 4.5713     |   0.0 | 31.12
Other   |            | 0.06845    |            |       |  0.47

Nlocal:            180 ave         180 max         180 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1510 ave        1510 max        1510 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          13712 ave       13712 max       13712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 13712
Ave neighs/atom = 76.177778
Ave special neighs/atom = 0
Neighbor list builds = 10000
Dangerous builds not checked
Total wall time: 0:00:14
